2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H37N9O6S — CID 18303939

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18303939) has the molecular formula C19H37N9O6S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18303939
• Molecular Formula: C19H37N9O6S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H37N9O6S/c20-6-2-1-4-10(21)15(30)28-13(9-35)17(32)27-12(8-14(22)29)16(31)26-11(18(33)34)5-3-7-25-19(23)24/h10-13,35H,1-9,20-21H2,(H2,22,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25)
• InChIKey: PNEKHOBAMMVDAG-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 284.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18303939) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is PNEKHOBAMMVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N9O6S/c20-6-2-1-4-10(21)15(30)28-13(9-35)17(32)27-12(8-14(22)29)16(31)26-11(18(33)34)5-3-7-25-19(23)24/h10-13,35H,1-9,20-21H2,(H2,22,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 519.63 g/mol, XLogP of -4.16, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18303939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).